8-methyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 609915
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: n1c(cn2c1c(ccc2)C)C(=O)NCc1c(Oc2cnc(cc2)C)nccc1
• Canonical SMILES: Cc1ccc(cn1)Oc1ncccc1CNC(=O)c1nc2n(c1)cccc2C
• InChI: InChI=1S/C21H19N5O2/c1-14-5-4-10-26-13-18(25-19(14)26)20(27)24-11-16-6-3-9-22-21(16)28-17-8-7-15(2)23-12-17/h3-10,12-13H,11H2,1-2H3,(H,24,27)
• InChIKey: XWNXKEMHQHFPKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 8-methyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 8-methyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.49342
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1032434
• LogD (pH = 7.4): 2.2462268
• Log P: 2.2483807
• 摩尔折射率: 106.0253 cm^3
• 极化性: 39.6265 Å^3
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.52
• LOG S: -4.08
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 5